LAMMPS (3 Aug 2023)
Processor partition = 3
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
variable ibead uloop 99 pad

units metal
atom_style atomic
atom_modify map yes
boundary p p p
pair_style lj/cut 9.5251
read_data data.metalnpt${ibead}
read_data data.metalnpt04
Reading data file ...
  orthogonal box = (-11.876697 -11.876697 -11.876697) to (11.876697 11.876697 11.876697)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  200 atoms
  reading velocities ...
  200 velocities
  read_data CPU = 0.001 seconds

pair_coeff    * * 0.00965188 3.4
pair_modify shift yes

mass 1 39.948

timestep 0.001

velocity all create 0.0 ${ibead}
velocity all create 0.0 04

fix 1 all pimd/langevin method nmpimd ensemble npt integrator obabo thermostat PILE_L 1234 tau 1.0 temp 113.15 iso 1.0 barostat BZP taup 1.0 fixcom no

thermo_style custom step temp f_1[*] vol press
thermo 100
thermo_modify norm no

# dump dcd all custom 100 ${ibead}.dcd id type xu yu zu vx vy vz ix iy iz fx fy fz
# dump_modify dcd sort id format line "%d %d %.16f %.16f %.16f %.16f %.16f %.16f %d %d %d %.16f %.16f %.16f"

run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 11.5251
  ghost atom cutoff = 11.5251
  binsize = 5.76255, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.121 | 3.121 | 3.121 Mbytes
   Step          Temp          f_1[1]         f_1[2]         f_1[3]         f_1[4]         f_1[5]         f_1[6]         f_1[7]         f_1[8]         f_1[9]        f_1[10]        f_1[11]        f_1[12]        f_1[13]        f_1[14]        f_1[15]         Volume         Press     
         0   0              0              10.794425     -7.3457072      4.3005229      3.3062167     -8.7249482      2.9571502     -1743.5332     -698.49808     -172.07477      0              0              0.033460054   -0.37064378     4.216227       13402.228     -191.02389    
       100   426.01705      10.958338      12.206372     -7.8040582      42.886648      2.9263894     -1.980193       2.954003      -1888.0547     -1648.7118     -332.0298      -0.099139345    0.11500091     0.033044702   -0.3701566      42.83112       13235.861      464.39271    
       200   414.52703      10.662783      11.934129     -8.2331312      41.690123      3.1450717     -4.273021       2.9600599     -1906.2904     -1609.02       -265.94404     -0.20527926     0.49305948     0.031504957   -0.36829556     41.729191      12619.125      502.87052    
       300   424.85622      10.928478      11.681713     -8.357621       43.180131      3.336518      -7.7032433      2.9714114     -1968.7685      290.49656      251.72564     -0.21935745     0.56300721     0.029467915   -0.36568855     43.236828      11803.2        1058.1162    
       400   485.80103      12.496148      12.255827     -8.3658975      49.109699      2.5694358      2.9744597      2.9794185     -2335.993       1368.7398      570.03286     -0.028366234    0.0094148316   0.028338146   -0.36416383     49.028096      11350.678      1570.2486    
       500   462.99006      11.909386      11.187609     -8.6934698      45.427771      3.0691855      16.22356       2.9684828     -2113.91       -272.84753      185.53392      0.091614289    0.098205455    0.028793585   -0.36478567     45.368325      11533.101      1014.2134    
       600   465.24407      11.967366      11.168375     -8.4422887      47.783726      3.1614452      6.837575       2.967236      -2023.8117     -918.27943     -2.4106994      0.093360761    0.10198539     0.029589188   -0.36584873     47.725157      11851.775      864.12413    
       700   426.16111      10.962044      11.000011     -8.2855512      42.626187      3.6325468     -5.7252564      2.9560528     -1806.9448     -1418.2247     -148.41657      0.075011202    0.065835696    0.030359455   -0.36685105     42.558523      12160.301      614.76939    
       800   454.53159      11.691811      10.834606     -8.0654281      45.160336      3.3040415     -6.7745694      2.9575472     -1894.3641     -1329.3179     -136.42193      0.011114896    0.0014455064   0.030808183   -0.3674233      45.076543      12340.037      684.85907    
       900   441.72064      11.362278      10.4492       -8.0786302      45.604542      3.321315       5.586068       2.9578604     -1890.4653     -1271.1107     -111.89061     -0.020285587    0.0048148677   0.030774258   -0.36738033     45.521594      12326.448      659.68525    
      1000   429.90929      11.058457      11.851933     -8.1578394      45.264242      3.0670849      6.9260573      2.960122      -2007.6188     -1179.7125     -70.907567     -0.062733519    0.046047757    0.030329191   -0.36681215     45.191633      12148.179      698.73278    
Loop time of 0.218441 on 1 procs for 1000 steps with 200 atoms

Performance: 395.530 ns/day, 0.061 hours/ns, 4577.899 timesteps/s, 915.580 katom-step/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.11655    | 0.11655    | 0.11655    |   0.0 | 53.35
Neigh   | 0.0010236  | 0.0010236  | 0.0010236  |   0.0 |  0.47
Comm    | 0.0035622  | 0.0035622  | 0.0035622  |   0.0 |  1.63
Output  | 0.0001071  | 0.0001071  | 0.0001071  |   0.0 |  0.05
Modify  | 0.096348   | 0.096348   | 0.096348   |   0.0 | 44.11
Other   |            | 0.0008537  |            |       |  0.39

Nlocal:            200 ave         200 max         200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1346 ave        1346 max        1346 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          10332 ave       10332 max       10332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 10332
Ave neighs/atom = 51.66
Neighbor list builds = 4
Dangerous builds = 0
Total wall time: 0:00:00
